! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "WATER"
end
*xyz 0 1
S    1.8389939686   0.8709765047   1.8215699779
O    1.9331039073   2.2431601626   1.3800155448
O    2.1598770183   0.4977277161   3.1776595859
O    0.0065239042  -1.2986961353  -1.2435372811
O    0.4434181545  -1.6864439254   2.1645209725
O   -5.5075377641  -0.5093966916  -0.8430854522
O   -2.6284074885   3.1116748420  -0.4513931032
N    2.7872357708  -0.0468583485   0.8490713264
N    1.6618942919  -2.7718092048  -0.7647739189
N    0.2542328539   0.4755681997   1.5082525601
N   -1.5490158734  -0.9810981871   1.3701778921
N   -3.5159623141  -0.7575228730   0.2515645582
N   -2.0609048925   1.0890096576   0.4494000280
C    2.8917548997   0.2337263626  -0.5403469114
C    2.2016765338  -0.5132927797  -1.4936353341
C    1.1988177877  -1.5699643101  -1.1341900848
C    3.7353355456   1.2631975828  -0.9407629003
C    2.3645576772  -0.2119725275  -2.8418840350
C    3.8880636903   1.5573188401  -2.2850731912
C    3.2049070129   0.8154295113  -3.2382777591
C    0.7536853039  -3.8180264682  -0.3412339642
C    3.0642311130  -3.1024206427  -0.6251238058
C   -0.2322910261  -0.7873447158   1.7040067301
C   -2.4014449940  -0.1727996114   0.6501275879
C   -4.3695150269   0.0093067056  -0.4121685097
C   -2.9247682193   1.8431653083  -0.2216872284
C   -4.1313864618   1.3507480889  -0.6869001159
C   -5.7755929437  -1.8886842367  -0.6007445409
C   -1.3824852370   3.6247499170   0.0157597110
H    2.8801575201  -1.0076005919   1.1615877416
H    4.2847691983   1.8220208521  -0.1960597228
H    1.8332465391  -0.7903477346  -3.5867229104
H    4.5485438839   2.3584134241  -2.5871857137
H    3.3265984376   1.0343510405  -4.2903360750
H   -0.3668302051   1.1652276809   1.0631437846
H    0.9014436304  -4.7085814254  -0.9528630243
H   -0.2780452993  -3.4987757419  -0.4380884462
H    0.9406550926  -4.0840705756   0.6990430721
H    3.2618124843  -4.0595340200  -1.1077972950
H    3.7060889341  -2.3641143543  -1.0963497059
H    3.3484284062  -3.1996822325   0.4253974606
H   -4.8358250328   1.9645550579  -1.2284148479
H   -6.7483093647  -2.0794850808  -1.0452644009
H   -5.8197165777  -2.1104697335   0.4648774407
H   -5.0339663956  -2.5317953586  -1.0731455967
H   -1.3751733069   4.6753651331  -0.2599153387
H   -0.5385657056   3.1305322112  -0.4668297451
H   -1.2917682379   3.5434801259   1.0988320249
H   -1.8584481498  -1.9385126058   1.4725249207
*